[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone

C21H27N2O3S+ — CID 4177046

IUPAC[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[NH+](CC3CCCO3)Cc3c2sc(C)c3C)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-15(2)27-21-19(14)12-22(11-18-5-4-10-26-18)13-23(21)20(24)16-6-8-17(25-3)9-7-16/h6-9,18H,4-5,10-13H2,1-3H3/p+1
InChIKeyVQZUIAUFUBZGFW-UHFFFAOYSA-O
MW387.53 g/mol
LogP2.56
Rot. Bonds4

About [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone

[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 4177046) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone
PubChem CID4177046
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[NH+](CC3CCCO3)Cc3c2sc(C)c3C)cc1
InChIInChI=1S/C21H26N2O3S/c1-14-15(2)27-21-19(14)12-22(11-18-5-4-10-26-18)13-23(21)20(24)16-6-8-17(25-3)9-7-16/h6-9,18H,4-5,10-13H2,1-3H3/p+1
InChIKeyVQZUIAUFUBZGFW-UHFFFAOYSA-O
XLogP2.56
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5,6-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-phenylmethanone
CID 6972744
[5,6-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(furan-2-yl)methanone
CID 7164243
4-methoxy-N,N-bis[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94815353
(2-bromo-5-methoxyphenyl)-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 8850511
N-[(4-methoxyphenyl)methyl]-2-methyl-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 70730348
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 77089111
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
(4-methoxyphenyl)-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121054018
1-(4-methoxyphenyl)-3,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 83285028
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 40966634

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone (CID 4177046) is [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[NH+](CC3CCCO3)Cc3c2sc(C)c3C)cc1.
What is the InChIKey of [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VQZUIAUFUBZGFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-14-15(2)27-21-19(14)12-22(11-18-5-4-10-26-18)13-23(21)20(24)16-6-8-17(25-3)9-7-16/h6-9,18H,4-5,10-13H2,1-3H3/p+1.
What are the key properties of [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone?
[5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 387.53 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-3-(oxolan-2-ylmethyl)-3,4-dihydro-2H-thieno[2,3-d]pyrimidin-3-ium-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 4177046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).